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General Research Interests...

I think of myself as a computational scientist, that is
someone who uses computers to address scientific problems. My formal
training is in theoretical chemistry, but my interests are broad. I am
fascinated by the fact that we can so effectively model and predict
complex physical phenomena through mathematics and computation. I am
also amazed (and concerned) at the complexity of the software that's
often necessary to implement the mathematics efficiently.

My research now focuses on the more general problem of helping
computational scientists become more knowledgeable and productive
creators of such simulation software. This often involves activities
that domain scientists, such as chemists, tend to label "computer
science", and dismiss as being someone else's concern. However my
experience leads me to the strong opinion that there are significant
benefits yet to be realized from increasing communication between
domain scientists and computer scientists. I tend to work at the
interfaces between the two, and I make a conscious effort to reduce
the artificial barriers that often arise.

Besides extensive experience in computational chemistry, I have
worked on projects involving network-based collaboration tools,
distance education, web-based problem-solving environments and
computing portals. My current research interests can be broadly
outlined as

methods and algorithms for large-scale problems on current and
future large-scale (i.e. terascale and larger) computers, and

tools and techniques to produce the large-scale software systems
to treat these problems more easily, efficiently, and with better
performance.

Current Activities...

Common Component
Architecture (CCA). One of my primary responsibilities in CCA is
as the lead for the Applications Integration thrust of the Center for
Component Technologies in Terascale Simulation Software (DOE SciDAC
program).

I'm the ORNL lead for the Earth System Grid project to
create a "data grid" for climate simulation data (DOE SciDAC
program).

I'm the computer science lead for "Comprehensive Fusion
Simulation: Component-Based Software Engineering and Evolutionary Time
Advancement" (ORNL LDRD program) which is exploring computer science
and math issues involved in coupling the simulation of different
physical phenomena in fusion simulation. This work is aimed at the Fusion
Simulation Project.

I'm the token computer scientist on the "A Chemistry End-station
for the Large-Scale Computing Facility (Chemical Catalysis at the
Nano-scale)" (ORNL LDRD program), which is aimed at developing the
scientific, software, and community basis on which to build a
computational "end station" for the National Leadership Computing
Facility.

Programming Models and Languages for High Productivity Computing
Systems. This project is studying the high-productivity parallel
programming languages proposed by the vendors participating in the
DARPA High-Productivity Computing Systems (HPCS) program (Chapel,
Fortress, and X10), and looking more generally at what the HPC
community wants and needs in next-generation environments and
tools. (ARDA)

Center for Simulation of Wave Interactions with
Magnetohydrodynamics (CSWIM). This project focuses on developing an
integrated fusion simulation capability which couples radio-frequency
(RF) heating of plasma and magnetohydrodynamics (MHD). The plasma
physics, applied math, and computer science issues are all targeted in
this effort. I'm the ORNL CS lead for this project. (DOE SciDAC
program)